2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one

C26H44N2O2S — CID 10275598

IUPAC2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCCCCCNc1nc2sccc2c(=O)o1
InChIInChI=1S/C26H44N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-26-28-24-23(20-22-31-24)25(29)30-26/h20,22H,2-19,21H2,1H3,(H,27,28)
InChIKeyXBGHOQRKMBAEFB-UHFFFAOYSA-N
MW448.72 g/mol
LogP8.70
Rot. Bonds20

About 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one

2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10275598) has the molecular formula C26H44N2O2S and a molecular weight of 448.72 g/mol. Its IUPAC name is 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one
PubChem CID10275598
Molecular FormulaC26H44N2O2S
Molecular Weight448.72 g/mol
Exact Mass448.31
IUPAC Name2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCCCCCNc1nc2sccc2c(=O)o1
InChIInChI=1S/C26H44N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-26-28-24-23(20-22-31-24)25(29)30-26/h20,22H,2-19,21H2,1H3,(H,27,28)
InChIKeyXBGHOQRKMBAEFB-UHFFFAOYSA-N
XLogP8.70
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one (CID 10275598) is 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCCCCCCCCCCCNc1nc2sccc2c(=O)o1.
What is the InChIKey of 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is XBGHOQRKMBAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-26-28-24-23(20-22-31-24)25(29)30-26/h20,22H,2-19,21H2,1H3,(H,27,28).
What are the key properties of 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one?
2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 448.72 g/mol, XLogP of 8.70, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosylamino)thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10275598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).